O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

C21H31NO4S2 — CID 134877596

IUPACO-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4S2/c1-7-25-19(27)28-21(5,15-22(6)18(24)26-20(2,3)4)14-13-17(23)16-11-9-8-10-12-16/h8-12H,7,13-15H2,1-6H3
InChIKeyFDVCXEJFLMMUJR-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.33
Rot. Bonds8

About O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (PubChem CID 134877596) has the molecular formula C21H31NO4S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
PubChem CID134877596
Molecular FormulaC21H31NO4S2
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC NameO-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4S2/c1-7-25-19(27)28-21(5,15-22(6)18(24)26-20(2,3)4)14-13-17(23)16-11-9-8-10-12-16/h8-12H,7,13-15H2,1-6H3
InChIKeyFDVCXEJFLMMUJR-UHFFFAOYSA-N
XLogP5.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-acetyl-N-[5-(4-fluorophenyl)-5-oxopentyl]carbamate
CID 166585711
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388
tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate
CID 16724351
O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134874843
O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134875050
tert-butyl N-[2-(3-acetylphenyl)ethyl]-N-ethylcarbamate
CID 134948984
O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
CID 10971745
O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
CID 15863565
Tert-butyl 3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 13591086
Ethyl 4-[2-(3-methylphenyl)-2-oxoethyl]-1-piperidinecarboxylate
CID 20288050
Tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate
CID 23512367
(S)-3-benzoylthio-N-(tertbutoxycarbonyl)pyrrolidine
CID 54255265

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (CID 134877596) is O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(C)(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is FDVCXEJFLMMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S2/c1-7-25-19(27)28-21(5,15-22(6)18(24)26-20(2,3)4)14-13-17(23)16-11-9-8-10-12-16/h8-12H,7,13-15H2,1-6H3.
What are the key properties of O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 425.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 134877596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).